CrossLinksDB Class Reference

#include <OpenMS/CHEMISTRY/CrossLinksDB.h>

Inheritance diagram for CrossLinksDB:

Public Member Functions
void	readFromOBOFile (const String &filename)
	Adds modifications from a given file in OBO format. More...
void	getAllSearchModifications (std::vector< String > &modifications) const
	Collects all modifications that can be used for identification searches. More...
Public Member Functions inherited from ModificationsDB
Size	getNumberOfModifications () const
	Returns the number of modifications read from the unimod.xml file. More...
const ResidueModification &	getModification (Size index) const
	Returns the modification with the given index. More...
void	searchModifications (std::set< const ResidueModification *> &mods, const String &mod_name, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY) const
	Collects all modifications which have the given name as synonym. More...
const ResidueModification &	getModification (const String &mod_name, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY) const
	Returns the modification with the given name. More...
bool	has (String modification) const
	Returns true if the modification exists. More...
void	addModification (ResidueModification *new_mod)
	Add a new modification to ModificationsDB. More...
Size	findModificationIndex (const String &mod_name) const
	Returns the index of the modification in the mods_ vector; a unique name must be given. More...
void	searchModificationsByDiffMonoMass (std::vector< String > &mods, double mass, double max_error, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY)
	Collects all modifications with matching delta mass. More...
const ResidueModification *	getBestModificationByMonoMass (double mass, double max_error, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY)
	Returns the best matching modification for the given mass and residue. More...
const ResidueModification *	getBestModificationByDiffMonoMass (double mass, double max_error, const String &residue="", ResidueModification::TermSpecificity term_spec=ResidueModification::NUMBER_OF_TERM_SPECIFICITY)
	Returns the best matching modification for the given delta mass and residue. More...
void	readFromOBOFile (const String &filename)
	Adds modifications from a given file in OBO format. More...
void	readFromUnimodXMLFile (const String &filename)
	Adds modifications from a given file in Unimod XML format. More...
void	getAllSearchModifications (std::vector< String > &modifications) const
	Collects all modifications that can be used for identification searches. More...

Static Public Member Functions
static CrossLinksDB *	getInstance ()
	Returns a pointer to the modifications DB (singleton) More...
Static Public Member Functions inherited from ModificationsDB
static ModificationsDB *	getInstance ()
	Returns a pointer to the modifications DB (singleton) More...

Private Member Functions
Constructors and Destructors
	CrossLinksDB ()
	Default constructor. More...
	CrossLinksDB (const CrossLinksDB &residue_db)
	Copy constructor. More...
virtual	~CrossLinksDB ()
	Destructor. More...
Assignment
CrossLinksDB &	operator= (const CrossLinksDB &aa)
	Assignment operator. More...

Additional Inherited Members
Protected Member Functions inherited from ModificationsDB
bool	residuesMatch_ (const String &residue, char origin) const
	Helper function to check if a residue matches the origin for a modification. More...
Protected Attributes inherited from ModificationsDB
std::vector< ResidueModification * >	mods_
	Stores the modifications. More...
Map< String, std::set< const ResidueModification * > >	modification_names_
	Stores the mappings of (unique) names to the modifications. More...

Constructor & Destructor Documentation

CrossLinksDB() [1/2]

CrossLinksDB ( )

private

Default constructor.

CrossLinksDB() [2/2]

CrossLinksDB ( const CrossLinksDB &  residue_db )

private

Copy constructor.

~CrossLinksDB()

virtual ~CrossLinksDB ( )

privatevirtual

Destructor.

Member Function Documentation

getAllSearchModifications()

void getAllSearchModifications

(

std::vector< String > &

modifications

)

const

Collects all modifications that can be used for identification searches.

getInstance()

static CrossLinksDB* getInstance ( )

inlinestatic

Returns a pointer to the modifications DB (singleton)

operator=()

CrossLinksDB& operator= ( const CrossLinksDB &  aa )

private

Assignment operator.

readFromOBOFile()

void readFromOBOFile

(

const String &

filename

)

Adds modifications from a given file in OBO format.

Exceptions

Exception::ParseError

if the file cannot be parsed correctly